(2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid

C13H24N2O4 — CID 114004733

IUPAC(2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid
SMILESCC(CC(=O)N[C@H](CC(N)=O)C(=O)O)CC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-8(7-13(2,3)4)5-11(17)15-9(12(18)19)6-10(14)16/h8-9H,5-7H2,1-4H3,(H2,14,16)(H,15,17)(H,18,19)/t8?,9-/m1/s1
InChIKeyKUZWPPPXBYPUAY-YGPZHTELSA-N
MW272.35 g/mol
LogP0.89
Rot. Bonds7

About (2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid

(2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid (PubChem CID 114004733) has the molecular formula C13H24N2O4 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid
PubChem CID114004733
Molecular FormulaC13H24N2O4
Molecular Weight272.35 g/mol
Exact Mass272.17
IUPAC Name(2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid
SMILESCC(CC(=O)N[C@H](CC(N)=O)C(=O)O)CC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-8(7-13(2,3)4)5-11(17)15-9(12(18)19)6-10(14)16/h8-9H,5-7H2,1-4H3,(H2,14,16)(H,15,17)(H,18,19)/t8?,9-/m1/s1
InChIKeyKUZWPPPXBYPUAY-YGPZHTELSA-N
XLogP0.89
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid
CID 55260321
(2R)-4-amino-2-(3-aminobutanoylamino)-4-oxobutanoic acid
CID 103870227
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119
4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 61158475
3,5,5-trimethylhexanehydrazide
CID 142619235
(2S)-5-amino-2-[(3-amino-5,5-dimethylhexanoyl)amino]-5-oxopentanoic acid
CID 104867283
3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide
CID 64997307
N-(1-amino-3-methylbutan-2-yl)-3,5,5-trimethylhexanamide
CID 65190783
4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18235505
4-amino-2-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 22652083
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3,5,5-trimethylhexanamide
CID 77038692
4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid
CID 43171415

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid?
The IUPAC name of (2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid (CID 114004733) is (2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid?
The canonical SMILES for (2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid is CC(CC(=O)N[C@H](CC(N)=O)C(=O)O)CC(C)(C)C.
What is the InChIKey of (2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid?
The InChIKey is KUZWPPPXBYPUAY-YGPZHTELSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8(7-13(2,3)4)5-11(17)15-9(12(18)19)6-10(14)16/h8-9H,5-7H2,1-4H3,(H2,14,16)(H,15,17)(H,18,19)/t8?,9-/m1/s1.
What are the key properties of (2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid?
(2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid has a molecular weight of 272.35 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid is sourced from PubChem (CID 114004733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).